5-(4-bromophenyl)-2-chloro-1,3-oxazole

• ChemBase ID: 813741
• Molecular Formular: C9H5BrClNO
• Molecular Mass: 258.4991
• Monoisotopic Mass: 256.92430347
• SMILES: o1c(ncc1c1ccc(cc1)Br)Cl
• Canonical SMILES: Brc1ccc(cc1)c1cnc(o1)Cl
• InChI: InChI=1S/C9H5BrClNO/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-5H
• InChIKey: SCTOIAATFFMPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-2-chloro-1,3-oxazole
• IUPAC Traditional name: 5-(4-bromophenyl)-2-chloro-1,3-oxazole
• Synonyms: 5-(4-bromophenyl)-2-chlorooxazole

Database IDs

• CAS Number: 1060816-28-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1651306
• LogD (pH = 7.4): 3.1651306
• Log P: 3.1651306
• Molar Refractivity: 54.4298 cm^3
• Polarizability: 22.081825 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%